1. Exploring the electronic structure and lithium diffusion kinetics of amorphous tungsten oxide.
- Author
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Tang, Chao, Liu, Huachen, and Cai, Changlong
- Subjects
TUNGSTEN oxides ,DIFFUSION kinetics ,DENSITY functional theory ,MOLECULAR dynamics ,ELECTRONIC structure ,ELECTROCHROMIC devices - Abstract
Density functional theory-based characterization of crystalline tungsten oxide has been well established. Nonetheless, there remains a partial gap in theoretical studies concerning the electrochemical characterization of amorphous tungsten oxide. The electronic structure and diffusion kinetics of amorphous tungsten oxide require a systematic theoretical study. Therefore, we employed second-generation Car–Parrinello molecular dynamics simulations and the density functional theory with HSE06 exchange–correlation hybrid functional to investigate the electronic properties and lithium kinetics of amorphous tungsten oxide (α-WO
x , x = 3, 2.5, 2) models. The precise electronic properties of these structures were computed using the HSE06 hybrid functions. The diffusion properties of lithium were determined in the range of 1 × 10−7 to 5 × 10−7 cm2 /s by ab initio molecular dynamics. The computational findings provide a critical atomic-scale understanding and contribute to the development of tungsten oxide-based electrochromic devices for practical applications. [ABSTRACT FROM AUTHOR]- Published
- 2024
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